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Computational Kinetics by Variational Transition State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH(3)OH by Triplet Oxygen Atoms
Rate constants and the product branching ratio for hydrogen abstraction from CH(3)OH by O((3)P) were computed with multi-structural variational transition state theory including microcanonically optimized multi-dimensional tunneling. Benchmark calculations of the forward and reverse classical barrie...
Gorde:
| Argitaratua izan da: | J Phys Chem A |
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| Egile Nagusiak: | , , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
2017
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| Gaiak: | |
| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6594555/ https://ncbi.nlm.nih.gov/pubmed/28140597 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.6b10600 |
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